23615184
-OEChem-10081916373D
18 18 0 1 0 0 0 0 0999 V2000
-0.0901 -1.2689 -1.6754 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2596 -1.1620 1.1322 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8241 0.5844 -0.5303 O 0 5 0 0 0 0 0 0 0 0 0 0
2.3317 -0.8638 1.1709 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3342 -0.9376 -0.3070 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8388 -0.6220 -0.1219 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5779 0.2074 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1741 0.8450 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1489 1.4676 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2416 1.7990 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0556 -0.0491 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0638 -1.8137 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4212 -1.1219 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2170 1.1291 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8209 2.2811 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5177 2.8477 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6037 -2.0693 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2168 -1.0103 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 17 1 0 0 0 0
2 6 1 0 0 0 0
2 18 1 0 0 0 0
3 11 1 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
M CHG 1 3 -1
M END
> <PUBCHEM_COMPOUND_CID>
23615184
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
10
2
4
9
7
3
6
5
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 -0.15
11 1.05
14 0.15
15 0.15
16 0.15
17 0.4
18 0.4
2 -0.68
3 -0.9
4 -0.9
5 0.42
6 0.42
7 -0.39
8 -0.29
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 11 anion
6 5 6 7 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
016856D000000001
> <PUBCHEM_MMFF94_ENERGY>
16.6428
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.651
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411978104518457065
12423570 1 14713123359836442431
13024252 1 17895462653183795125
15076042 46 18265890268186471042
16945 1 18410569557224960737
18185500 45 17192054766575676199
20645464 45 17131535211679319714
20653085 51 12319465432087777282
20871998 184 18272647960971322735
21040471 1 18126842690406196364
23235685 24 18271242695122842657
23419403 2 14899100099692911751
23552423 10 18113899317033758922
241688 4 15966537401117658659
2748010 2 18128542556888950599
29004967 10 18114740554966210616
369184 2 17676202438055820169
5084963 1 18124022434554203056
> <PUBCHEM_SHAPE_MULTIPOLES>
202.9
3.37
1.62
1.02
1.38
0.34
-0.1
-0.08
0.57
-0.62
-0.06
0.07
-0.45
0.01
> <PUBCHEM_SHAPE_SELFOVERLAP>
418.457
> <PUBCHEM_SHAPE_VOLUME>
114.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$